8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

C18H14ClN3O3S — CID 506486

IUPAC8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCc2ccccc2)c2c1Nc1ccc(Cl)cc1S2
InChIInChI=1S/C18H14ClN3O3S/c19-12-6-7-13-14(8-12)26-17-15(20-13)16(23)21-18(24)22(17)10-25-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,21,23,24)
InChIKeyHTKMQTKPBXEHPH-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.57
Rot. Bonds4

About 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (PubChem CID 506486) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.

Molecular Properties

Compound Name8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
PubChem CID506486
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESO=c1[nH]c(=O)n(COCc2ccccc2)c2c1Nc1ccc(Cl)cc1S2
InChIInChI=1S/C18H14ClN3O3S/c19-12-6-7-13-14(8-12)26-17-15(20-13)16(23)21-18(24)22(17)10-25-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,21,23,24)
InChIKeyHTKMQTKPBXEHPH-UHFFFAOYSA-N
XLogP3.57
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The IUPAC name of 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (CID 506486) is 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.
What is the SMILES notation for 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The canonical SMILES for 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is O=c1[nH]c(=O)n(COCc2ccccc2)c2c1Nc1ccc(Cl)cc1S2.
What is the InChIKey of 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The InChIKey is HTKMQTKPBXEHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-12-6-7-13-14(8-12)26-17-15(20-13)16(23)21-18(24)22(17)10-25-9-11-4-2-1-3-5-11/h1-8,20H,9-10H2,(H,21,23,24).
What are the key properties of 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione has a molecular weight of 387.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is sourced from PubChem (CID 506486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).